CID 20294022

2-(6-oxo-1,6-dihydropyridin-3-yl)acetic acid

Structural Information

Molecular Formula
C7H7NO3
SMILES
C1=CC(=O)NC=C1CC(=O)O
InChI
InChI=1S/C7H7NO3/c9-6-2-1-5(4-8-6)3-7(10)11/h1-2,4H,3H2,(H,8,9)(H,10,11)
InChIKey
XKPJULDZLXWTEJ-UHFFFAOYSA-N
Compound name
2-(6-oxo-1H-pyridin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

153.04259 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04987 127.5
[M+Na]+ 176.03181 136.1
[M-H]- 152.03531 127.6
[M+NH4]+ 171.07641 145.9
[M+K]+ 192.00575 133.5
[M+H-H2O]+ 136.03985 121.8
[M+HCOO]- 198.04079 148.5
[M+CH3COO]- 212.05644 169.1
[M+Na-2H]- 174.01726 133.9
[M]+ 153.04204 126.1
[M]- 153.04314 126.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe